Chlorine in PDB 5dxh: P110ALPHA/P85ALPHA with Compound 5

All present enzymatic activity of P110ALPHA/P85ALPHA with Compound 5:
2.7.1.153; 2.7.11.1;

The structure of P110ALPHA/P85ALPHA with Compound 5, PDB code: 5dxh was solved by T.P.Heffron, R.A.Heald, C.Ndubaku, B.Q.Wei, M.Augustin, S.Do, K.Edgar, C.Eigenbrot, L.Friedman, E.Gancia, P.S.Jackson, G.Jones, A.Kolesnikov, L.B.Lee, J.D.Lesnick, C.Lewis, N.Mclean, M.Mortle, J.Nonomiya, J.Pang, S.Price, W.W.Prior, L.Salphati, S.Sideris, S.Staben, S.Steinbacher, V.Tsui, J.Wallin, D.Sampath, A.Olivero, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.50 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	92.660, 121.830, 166.360, 90.00, 102.33, 90.00
R / Rfree (%)	18.1 / 21.8

The binding sites of Chlorine atom in the P110ALPHA/P85ALPHA with Compound 5 (pdb code 5dxh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the P110ALPHA/P85ALPHA with Compound 5, PDB code: 5dxh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the P110ALPHA/P85ALPHA with Compound 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of P110ALPHA/P85ALPHA with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:76.0 occ:1.00 CL A:5H21101 0.0 76.0 1.0 C29 A:5H21101 1.7 71.4 1.0 C28 A:5H21101 2.7 69.6 1.0 C24 A:5H21101 2.7 68.1 1.0 N23 A:5H21101 3.0 69.3 1.0 CG2 A:ILE800 3.4 62.9 1.0 C19 A:5H21101 3.6 72.6 1.0 C22 A:5H21101 3.6 71.0 1.0 CD1 A:ILE848 3.7 64.1 1.0 CD1 A:ILE800 3.8 65.8 1.0 CE A:LYS802 4.0 78.1 1.0 C27 A:5H21101 4.0 68.1 1.0 C25 A:5H21101 4.0 67.6 1.0 C17 A:5H21101 4.0 71.0 1.0 S16 A:5H21101 4.1 70.6 1.0 CB A:ILE800 4.3 61.9 1.0 N20 A:5H21101 4.3 74.8 1.0 N21 A:5H21101 4.3 73.5 1.0 C26 A:5H21101 4.5 67.1 1.0 CB A:PRO778 4.5 76.4 1.0 CG1 A:ILE800 4.5 61.9 1.0 SD A:MET772 4.6 82.0 1.0 CG A:PRO778 4.6 82.3 1.0 NZ A:LYS802 4.8 81.2 1.0 CG A:LYS802 4.8 72.6 1.0 CD A:LYS802 4.9 82.5 1.0 CG1 A:ILE848 4.9 62.5 1.0

Chlorine binding site 2 out of 2 in the P110ALPHA/P85ALPHA with Compound 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of P110ALPHA/P85ALPHA with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1101 b:97.5 occ:1.00 CL D:5H21101 0.0 97.5 1.0 C29 D:5H21101 1.7 90.8 1.0 C28 D:5H21101 2.7 87.8 1.0 C24 D:5H21101 2.7 88.3 1.0 N23 D:5H21101 3.1 85.9 1.0 CG2 D:ILE800 3.5 76.5 1.0 CE D:LYS802 3.6 98.7 1.0 C22 D:5H21101 3.6 86.0 1.0 CD1 D:ILE848 3.7 71.1 1.0 C19 D:5H21101 3.8 84.4 1.0 C27 D:5H21101 4.0 86.2 1.0 C25 D:5H21101 4.0 88.2 1.0 CB D:PRO778 4.2 83.8 1.0 CD1 D:ILE800 4.2 79.8 1.0 C17 D:5H21101 4.3 81.0 1.0 CG D:PRO778 4.3 91.2 1.0 CG D:LYS802 4.3 75.3 1.0 S16 D:5H21101 4.3 80.2 1.0 CD D:LYS802 4.4 81.0 1.0 CB D:ILE800 4.4 75.4 1.0 NZ D:LYS802 4.4 0.9 1.0 N21 D:5H21101 4.5 87.1 1.0 C26 D:5H21101 4.5 86.3 1.0 N20 D:5H21101 4.5 87.5 1.0 CB D:LYS802 4.6 73.9 1.0 SD D:MET772 4.8 88.8 1.0 CG1 D:ILE800 4.8 76.7 1.0 CG1 D:ILE848 4.9 66.8 1.0

T.P.Heffron, R.A.Heald, C.Ndubaku, B.Wei, M.Augistin, S.Do, K.Edgar, C.Eigenbrot, L.Friedman, E.Gancia, P.S.Jackson, G.Jones, A.Kolesnikov, L.B.Lee, J.D.Lesnick, C.Lewis, N.Mclean, M.Mortl, J.Nonomiya, J.Pang, S.Price, W.W.Prior, L.Salphati, S.Sideris, S.T.Staben, S.Steinbacher, V.Tsui, J.Wallin, D.Sampath, A.G.Olivero. The Rational Design of Selective Benzoxazepin Inhibitors of the Alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-Triazol-5-Yl)-5, 6-Dihydrobenzo[F]Imidazo[1,2-D][1,4]Oxazepin-9-Yl)Oxy) Propanamide (Gdc-0326). J.Med.Chem. V. 59 985 2016.
ISSN: ISSN 0022-2623
PubMed: 26741947
DOI: 10.1021/ACS.JMEDCHEM.5B01483